Abstract: Modeling of chemical and phase equilibria of α-pinene hydration in subcritical CO2 was carried out by calculation. A simplified scheme of the conversion includes 6 reaction routes. Thermochemical and physicochemical parameters of individual compounds (T cr, P cr, T b, View the MathML source (298.15 K), View the MathML source (298.15 K), Cp (T), ω) were preliminary estimated. Phase diagrams of the model reaction mixtures were calculated, coordinates of the critical point were found, and the region of subcritical parameters T and P, where the initial mixture divides into the gas phase and CO2-expanded liquid, was located. Dependence of the products distribution and yield of CO2-expanded liquid on the reaction temperature and pressure was studied. The reaction equilibrium as a function of temperature and pressure was determined, and heat effects of all reactions under consideration were calculated. The drift of critical parameters versus reaction mixture composition was examined. It was shown that during the hydration and alcohols accumulation the critical pressure of reaction mixture increases continuously, the critical temperature at first elevates and then begins to decrease, and the phase diagrams starts to degenerate. If amount of alcohols becomes more than 80 mol%, the mixture has no critical point and cannot pass to a supercritical state.

Cite: Chibiryaev A.M. , Ermakova A. , Kozhevnikov I.V.
Chemical and Phase Equilibria Calculation of α-Pinene Hydration in CO2-Expanded Liquid
The Journal of Supercritical Fluids. 2010. V.51. N3. P.295-305. DOI: 10.1016/j.supflu.2009.11.001 WOS Scopus РИНЦ ANCAN OpenAlex

Dates:

Submitted:	Jul 9, 2009
Accepted:	Nov 1, 2009
Published online:	Nov 12, 2009
Published print:	Jan 1, 2010

Identifiers:

Web of science:	WOS:000274699400001
Scopus:	2-s2.0-73149101255
Elibrary:	15313042
Chemical Abstracts:	2009:1613713
Chemical Abstracts (print):	152:335331
OpenAlex:	W2050829439

Citing:

DB	Citing
Web of science	8
Scopus	8
Elibrary	8
OpenAlex	9

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